REFMAC correctly decided when and when not to apply an anisotropic scale
factor so I dont think that is the problem. Is the spacegroup correctly
recorded in the problem data sets?
Eleanor
Jean-Paul Declercq wrote:
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I try to refine a structure belonging to space group F432 using
REFMAC5 and CCP4i. I have several datasets corresponding to different
complexes.
For some datasets, the programme crashes apparently when it tries to
compute an anisotropic scale factor:
Number of reflections in file 32013
Number of reflection read 32013
1error in ssyev_mo
Problem in aniso_eigens 1
***************************************************************************
I guess that an anisotropic scale factor is a nonsense in a cubic
space group. I have tried to remove "LSSC ANIS" from the script, but
the result is the same, probably because ANIS is the default value.
How can I impose not to compute anisotropic scale factors ?
Surprisingly, some data sets are working nicely and give the message:
Number of reflections in file 21084
Number of reflection read 21084
===> Warning: No anisotropic scale factor for this space group
---------------------------------------------------------
After this warning, the job continues to run.
I do not see fundamental differences between the usable and the
unusable datasets.
Jean-Paul Declercq
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